?? Excited to announce the release of POSCAR Manager on GitHub! ??

This is a Tkinter-powered GUI tool designed to streamline the management and modification of POSCAR files, an essential component in computational material science workflows like VASP.

Although developed earlier, we are now publishing it to make it accessible for researchers and enthusiasts in the field. I hope it can support your work and accelerate your research.

??? What does POSCAR Manager do?

? Load and Display POSCAR Files: Extract lattice sizes and fractional atom positions.

? Edit Lattice Sizes: Adjust sizes independently along X, Y, and Z axes.

? Automatically Adjust Atom Positions: Preserve relative distances in fractional coordinates.

? Save Updated Files: Retain the original header while incorporating changes.

? Validation: Warns you if any atom position exceeds fractional bounds (> 1.0).

?? Built with:

• Tkinter: For the interactive GUI.
• Python: To provide robust and flexible data handling.

? Developed with love in collaboration with my brilliant wife, Zeinab H. Fard , Ph.D. student at Iowa State University. ????

Ready to explore?

1?? Check out the project here: POSCAR Manager on GitHub

2?? Install dependencies:

pip install -r requirements.txt        

3?? Run:

python main.py        

???? Calling all researchers! If you're working on computational material science or structure optimization, give POSCAR Manager a try. We'd love to hear your feedback!

?? Have ideas for enhancements? Fork the repo, open a PR, or drop your suggestions. Let’s collaborate to make POSCAR file management simpler and more efficient.

?? Citation If this project supports your research, feel free to cite it:

[1] S. Afsharghoochani and Z. Hajali Fard, "POSCAR Manager GUI (Tkinter + Python)", GitHub repository, 2025. [Online]. Available: https://github.com/shahabafshar/poscar-manager

Let’s simplify materials science together! ??

#ComputationalMaterialsScience #POSCAR #VASP #Tkinter #OpenSource #Python #DigitalTools #ResearchTools